N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 817619
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S1(=O)(=O)CC(N(C(=O)CSc2cn(c3c2cccc3)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3S2/c1-3-19(13-8-9-24(21,22)12-13)17(20)11-23-16-10-18(2)15-7-5-4-6-14(15)16/h4-7,10,13H,3,8-9,11-12H2,1-2H3
• InChIKey: XLXKGMMSEIEAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.80106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8678515
• LogD (pH = 7.4): 0.8678515
• Log P: 0.8678515
• 摩尔折射率: 97.9475 cm^3
• 极化性: 39.72585 Å^3
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.88
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5